GENERAL INFO

Title: 000288758
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183887
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10O3
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -611.938588680 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4147 -1.5691 0.0159 1.6231

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7528 -68.3068 -76.5982 26.0826 0.5970 -1.0010

JOB |

Energies

Energy Value Units
SCF Done: -611.938568383 Eh
Zero-point correction 0.175100 Eh
Thermal correction to Energy 0.187861 Eh
Thermal correction to Enthalpy 0.188805 Eh
Thermal correction to Gibbs Free Energy 0.135692 Eh
Sum of electronic and zero-point Energies -611.763468 Eh
Sum of electronic and thermal Energies -611.750708 Eh
Sum of electronic and thermal Enthalpies -611.749764 Eh
Sum of electronic and thermal Free Energies -611.802877 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4976 -1.5449 0.0037 1.6231

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9666 -71.2218 -76.5714 -27.0581 -0.0181 -0.0090

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